新型四配位硅基材料的结构与性质
方 磊,张彩云,张于微,曹泽星*

(厦门大学化学化工学院,固体表面物理化学国家重点实验室,福建省理论与计算化学重点实验室,福建 厦门 361005)

硅基材料; 平面四配位硅; 活化; 转化; 第一性原理计算; 从头算分子动力学模拟

Structures and properties of novel tetracoordinate silicon-based materials
FANG Lei,ZHANG Caiyun,ZHANG Yuwei,CAO Zexing*

(State Key Laboratory of Physical Chemistry of Solid Surfaces,Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China)

silicon-based materials; planar tetracoordinate silicon; activation; conversion; first-principles calculation; ab initio molecular dynamics simulationsdoi:10.6043/j.issn.0438-0479.202005011

DOI: 10.6043/j.issn.0438-0479.202006016

备注

硅基半导体已广泛用于光电转化和现代通信等不同领域,新型硅基材料的发展,有助于应对功能材料在现代科技领域面临的挑战.本文主要介绍本课题组近年来在新型四配位硅基材料领域中的理论设计与计算模拟,包括新型四面体硅基材料和平面四配位硅基二维单层材料.基于Si(C≡C)4结构单元,设计了一系列类金刚石结构的宽带隙半导体材料,预测了它们的结构、光电及力学性质,分析了平面四配位硅的成键特征及其稳定化策略,探讨了含平面四配位硅的二维单层材料在锂离子电池和CO2活化转化中的应用.

Silicon-based semiconductors have been widely used in photoelectric conversion,modern communication,etc.Development of novel silicon-based materials will help us to tackle challenges of conventional materials in modern science and technology.Here we focus on our recent work in rational design and computational characterization of the novel tetracoordinate silicon-based materials,including the tetrahedral silicon-based materials and planar tetracoordinate silicon-based two-dimensional monolayers.Based on the Si(C≡C)4 building block,we have constructed a series of diamond-like wide band-gap semiconductor materials,and their structures,photoelectric and mechanical properties have been investigated theoretically.Furthermore,the bonding features and stabilization strategies of the planar tetracoordinate silicon(ptSi)are discussed,and plausible applications of ptSi two-dimensional monolayers in the lithium-ion battery and catalytic activation and conversion of CO2 are also explored.